#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516200.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1516200
loop_
_publ_author_name
'Migliorati, Valentina'
'Ballirano, Paolo'
'Gontrani, Lorenzo'
'Russina, Olga'
'Caminiti, Ruggero'
_publ_section_title
;
 Crystal polymorphism of propylammonium chloride and structural properties
 of its mixture with water.
;
_journal_issue                   41
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              11805
_journal_page_last               11815
_journal_paper_doi               10.1021/jp206831d
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'C3 Cl N'
_chemical_formula_weight         85.49
_chemical_name_systematic        ' ?'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_audit_creation_date             2011-07-21T08:56
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-21T08:56  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.26158(7)
_cell_length_b                   6.26158
_cell_length_c                   7.40222(18)
_cell_volume                     290.222(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.81793
_exptl_absorpt_correction_T_min  0.81483
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.78580E-01
Correction is not refined.
;
_pd_block_id                     2011-07-21T08:56|70|paolo|Bruker_AXS_D8_Advance
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.022
_pd_meas_2theta_range_max        89.988
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        3955
_pd_phase_name                   'Propylammonium chloride'
_pd_proc_2theta_range_inc        0.022
_pd_proc_2theta_range_max        89.988
_pd_proc_2theta_range_min        3.0
_pd_proc_info_datetime           2011-07-21T08:56:18
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 30 terms.
 Shifted Chebyshev function of 1st kind
      1:    517.805     2:   -346.945     3:    41.5312     4:    78.5209    
      5:   -73.3389     6:   -1.06454     7:    70.1656     8:   -77.2829    
      9:    36.0436    10:    10.3668    11:   -29.3157    12:    24.0816    
     13:   -5.43953    14:   -9.54480    15:    3.68209    16:   0.411282    
     17:   -2.53437    18:   -1.09452    19:    1.49203    20:   0.617629    
     21:   -4.66394    22:    1.27953    23:  -0.518856    24:   -3.84554    
     25:    3.83088    26:   -3.68177    27:   -1.97936    28:    1.95642    
     29:   -2.86562    30:   0.575946    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   1.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0442
_pd_proc_ls_prof_wR_expected     0.0409
_pd_proc_ls_prof_wR_factor       0.0578
_pd_proc_number_of_points        3955
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.43
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.14732
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.095
_reflns_d_resolution_low         7.402
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             174
_cod_data_source_file            343K.cif
_cod_data_source_block           70_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (24
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (68
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        290.222(10)
_cod_original_sg_symbol_H-M      'p 4/n m m'
_cod_original_formula_sum        'C3.00 Cl N'
_cod_database_code               1516200
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+1/2,+x,+z
3 -x+1/2,-y+1/2,+z
4 +y,-x+1/2,+z
5 -x+1/2,+y,+z
6 -y+1/2,-x+1/2,+z
7 +x,-y+1/2,+z
8 +y,+x,+z
-1 -x,-y,-z
-2 +y+1/2,-x,-z
-3 +x+1/2,+y+1/2,-z
-4 -y,+x+1/2,-z
-5 +x+1/2,-y,-z
-6 +y+1/2,+x+1/2,-z
-7 -x,+y+1/2,-z
-8 -y,-x,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cl CL1 0.25 -0.25 0.0 1.0 Uiso 0.1162(9) 2
C C(1) 0.25 0.3335(6) 0.29466(32) 0.25 Uiso 0.0667(16) 8
N N 0.25 0.25 0.10934(28) 1.0 Uiso 0.0667(16) 2
C C(2) 0.25 0.1497(5) 0.43340(28) 0.25 Uiso 0.0667(16) 8
C C(3) 0.25 0.25 0.6256(4) 1.0 Uiso 0.0667(16) 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Cl 2.0 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550
47.7784 -9.5574 International_Tables_Vol_C
C 6.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
N 2.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540598 1.000 K\a~1~ 1
1.544390 0.500 K\a~2~ 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) C(1) C(1) 45.0 2_555 3_555 n
C(1) C(1) C(1) 90.0 2_555 4_555 n
C(1) C(1) N 75.42(9) 2_555 1_555 n
C(1) C(1) C(2) 58.16(8) 2_555 1_555 n
C(1) C(1) C(2) 93.26(15) 2_555 2_555 n
C(1) C(1) C(2) 94.15(19) 2_555 3_555 n
C(1) C(1) C(2) 51.68(15) 2_555 4_555 n
C(1) C(1) C(1) 45.0 3_555 4_555 n
C(1) C(1) N 69.14(14) 3_555 1_555 n
C(1) C(1) C(2) 41.74(15) 3_555 1_555 n
C(1) C(1) C(2) 66.53(15) 3_555 2_555 n
C(1) C(1) C(2) 95.87(27) 3_555 3_555 n
C(1) C(1) C(2) 66.53(15) 3_555 4_555 n
C(1) C(1) N 75.42(9) 4_555 1_555 n
C(1) C(1) C(2) 58.16(8) 4_555 1_555 n
C(1) C(1) C(2) 51.68(15) 4_555 2_555 n
C(1) C(1) C(2) 94.15(19) 4_555 3_555 n
C(1) C(1) C(2) 93.26(15) 4_555 4_555 n
N C(1) C(2) 110.88(24) 1_555 1_555 n
N C(1) C(2) 126.11(24) 1_555 2_555 n
N C(1) C(2) 165.0(4) 1_555 3_555 n
N C(1) C(2) 126.11(24) 1_555 4_555 n
C(2) C(1) C(2) 35.11(17) 1_555 2_555 n
C(2) C(1) C(2) 54.13(30) 1_555 3_555 n
C(2) C(1) C(2) 35.11(17) 1_555 4_555 n
C(2) C(1) C(2) 42.47(23) 2_555 3_555 n
C(2) C(1) C(2) 57.20(29) 2_555 4_555 n
C(2) C(1) C(2) 42.47(23) 3_555 4_555 n
C(1) N C(1) 29.16(19) 1_555 2_555 n
C(1) N C(1) 41.72(28) 1_555 3_555 n
C(1) N C(1) 29.16(19) 1_555 4_555 n
C(1) N C(1) 29.16(19) 2_555 3_555 n
C(1) N C(1) 41.72(28) 2_555 4_555 n
C(1) N C(1) 29.16(19) 3_555 4_555 n
C(1) C(2) C(1) 28.58(18) 1_555 2_555 n
C(1) C(2) C(1) 42.39(31) 1_555 3_555 n
C(1) C(2) C(1) 28.58(18) 1_555 4_555 n
C(1) C(2) C(2) 58.16(8) 1_555 2_555 n
C(1) C(2) C(2) 41.74(15) 1_555 3_555 n
C(1) C(2) C(2) 58.16(8) 1_555 4_555 n
C(1) C(2) C(3) 107.91(23) 1_555 1_555 n
C(1) C(2) C(1) 34.17(25) 2_555 3_555 n
C(1) C(2) C(1) 46.94(31) 2_555 4_555 n
C(1) C(2) C(2) 86.74(15) 2_555 2_555 n
C(1) C(2) C(2) 61.40(14) 2_555 3_555 n
C(1) C(2) C(2) 51.68(15) 2_555 4_555 n
C(1) C(2) C(3) 121.49(23) 2_555 1_555 n
C(1) C(2) C(1) 34.17(25) 3_555 4_555 n
C(1) C(2) C(2) 85.85(19) 3_555 2_555 n
C(1) C(2) C(2) 84.13(27) 3_555 3_555 n
C(1) C(2) C(2) 85.85(19) 3_555 4_555 n
C(1) C(2) C(3) 150.3(4) 3_555 1_555 n
C(1) C(2) C(2) 51.68(15) 4_555 2_555 n
C(1) C(2) C(2) 61.40(14) 4_555 3_555 n
C(1) C(2) C(2) 86.74(15) 4_555 4_555 n
C(1) C(2) C(3) 121.49(23) 4_555 1_555 n
C(2) C(2) C(2) 45.0 2_555 3_555 n
C(2) C(2) C(2) 90.0 2_555 4_555 n
C(2) C(2) C(3) 73.40(8) 2_555 1_555 n
C(2) C(2) C(2) 45.0 3_555 4_555 n
C(2) C(2) C(3) 66.17(12) 3_555 1_555 n
C(2) C(2) C(3) 73.40(8) 4_555 1_555 n
C(2) C(3) C(2) 33.20(16) 1_555 2_555 n
C(2) C(3) C(2) 47.66(24) 1_555 3_555 n
C(2) C(3) C(2) 33.20(16) 1_555 4_555 n
C(2) C(3) C(2) 33.20(16) 2_555 3_555 n
C(2) C(3) C(2) 47.66(24) 2_555 4_555 n
C(2) C(3) C(2) 33.20(16) 3_555 4_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C(1) C(1) 0.739(5) 2_555 n
C(1) C(1) 1.045(7) 3_555 n
C(1) C(1) 0.739(5) 4_555 n
C(1) N 1.4680(32) 1_555 n
C(1) C(2) 1.543(4) 1_555 n
C(1) C(2) 1.3125(32) 2_555 n
C(1) C(2) 1.0324(32) 3_555 n
C(1) C(2) 1.3125(32) 4_555 n
N C(1) 1.4680(32) 1_555 n
N C(1) 1.4680(32) 2_555 n
N C(1) 1.4680(32) 3_555 n
N C(1) 1.4680(32) 4_555 n
C(2) C(1) 1.543(4) 1_555 n
C(2) C(1) 1.3125(32) 2_555 n
C(2) C(1) 1.0324(32) 3_555 n
C(2) C(1) 1.3125(32) 4_555 n
C(2) C(2) 0.889(5) 2_555 n
C(2) C(2) 1.257(7) 3_555 n
C(2) C(2) 0.889(5) 4_555 n
C(2) C(3) 1.5552(34) 1_555 n
C(3) C(2) 1.5552(34) 1_555 n
C(3) C(2) 1.5552(34) 2_555 n
C(3) C(2) 1.5552(34) 3_555 n
C(3) C(2) 1.5552(34) 4_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
21577.0 0.0 -27626842.00000 .
20796.0 0.0 -26930986.00000 .
20152.0 0.0 -26251488.00000 .
19234.0 0.0 -25587952.00000 .
18326.0 0.0 -24940050.00000 .
17877.0 0.0 -24307434.00000 .
17171.0 0.0 -23689784.00000 .
16809.0 0.0 -23086754.00000 .
16117.0 0.0 -22498022.00000 .
15595.0 0.0 -21923286.00000 .
15145.0 0.0 -21362226.00000 .
14662.0 0.0 -20814530.00000 .
14222.0 0.0 -20279920.00000 .
14008.0 0.0 -19758108.00000 .
13461.0 0.0 -19248780.00000 .
13115.0 0.0 -18751686.00000 .
12527.0 0.0 -18266532.00000 .
12281.0 0.0 -17793090.00000 .
11802.0 0.0 -17331056.00000 .
11439.0 0.0 -16880190.00000 .
11097.0 0.0 -16440238.00000 .
10797.0 0.0 -16010954.00000 .
10630.0 0.0 -15592106.00000 .
10333.0 0.0 -15183445.00000 .
10209.0 0.0 -14784751.00000 .
9749.0 0.0 -14395802.00000 .
9690.0 0.0 -14016356.00000 .
9366.0 0.0 -13646219.00000 .
9075.0 0.0 -13285174.00000 .
8712.0 0.0 -12933009.00000 .
8516.0 0.0 -12589524.00000 .
8393.0 0.0 -12254511.00000 .
8092.0 0.0 -11927795.00000 .
7937.0 0.0 -11609173.00000 .
7840.0 0.0 -11298458.00000 .
7420.0 0.0 -10995474.00000 .
7315.0 0.0 -10700035.00000 .
7266.0 0.0 -10411971.00000 .
6965.0 0.0 -10131113.00000 .
6919.0 0.0 -9857291.00000 .
6718.0 0.0 -9590337.00000 .
6475.0 0.0 -9330100.00000 .
6446.0 0.0 -9076420.00000 .
6274.0 0.0 -8829141.00000 .
6208.0 0.0 -8588121.00000 .
6082.0 0.0 -8353202.50000 .
6009.0 0.0 -8124251.50000 .
5868.0 0.0 -7901122.50000 .
5751.0 0.0 -7683676.50000 .
5684.0 0.0 -7471785.00000 .
5753.0 0.0 -7265316.00000 .
5515.0 0.0 -7064132.00000 .
5385.0 0.0 -6868117.50000 .
5436.0 0.0 -6677153.00000 .
5344.0 0.0 -6491106.50000 .
5183.0 0.0 -6309862.00000 .
5100.0 0.0 -6133309.50000 .
5026.0 0.0 -5961343.50000 .
4984.0 0.0 -5793835.50000 .
4922.0 0.0 -5630694.00000 .
4883.0 0.0 -5471806.00000 .
4844.0 0.0 -5317075.00000 .
4747.0 0.0 -5166393.50000 .
4741.0 0.0 -5019667.00000 .
4604.0 0.0 -4876800.00000 .
4444.0 0.0 -4737700.00000 .
4459.0 0.0 -4602269.00000 .
4356.0 0.0 -4470423.50000 .
4287.0 0.0 -4342072.00000 .
4028.0 0.0 -4217135.50000 .
4335.0 0.0 -4095518.00000 .
4203.0 0.0 -3977147.50000 .
4086.0 0.0 -3861942.75000 .
4116.0 0.0 -3749827.25000 .
4085.0 0.0 -3640720.00000 .
3932.0 0.0 -3534546.00000 .
3998.0 0.0 -3431235.50000 .
3831.0 0.0 -3330716.75000 .
3911.0 0.0 -3232917.00000 .
3784.0 0.0 -3137773.25000 .
3859.0 0.0 -3045216.00000 .
3734.0 0.0 -2955180.25000 .
3655.0 0.0 -2867605.25000 .
3661.0 0.0 -2782424.75000 .
3665.0 0.0 -2699581.50000 .
3408.0 0.0 -2619016.25000 .
3395.0 0.0 -2540668.25000 .
3430.0 0.0 -2464486.50000 .
3474.0 0.0 -2390412.00000 .
3432.0 0.0 -2318391.00000 .
3514.0 0.0 -2248370.75000 .
3370.0 0.0 -2180300.50000 .
3276.0 0.0 -2114133.50000 .
3253.0 0.0 -2049818.25000 .
3274.0 0.0 -1987305.00000 .
3300.0 0.0 -1926548.50000 .
3190.0 0.0 -1867506.12500 .
3180.0 0.0 -1810128.37500 .
3160.0 0.0 -1754376.37500 .
3082.0 0.0 -1700207.50000 .
2991.0 0.0 -1647576.75000 .
3091.0 0.0 -1596447.37500 .
3038.0 0.0 -1546776.12500 .
2929.0 0.0 -1498530.62500 .
3009.0 0.0 -1451671.75000 .
2890.0 0.0 -1406156.50000 .
2835.0 0.0 -1361957.12500 .
2795.0 0.0 -1319033.12500 .
2847.0 0.0 -1277354.50000 .
2829.0 0.0 -1236887.87500 .
2771.0 0.0 -1197598.00000 .
2836.0 0.0 -1159457.12500 .
2766.0 0.0 -1122429.87500 .
2777.0 0.0 -1086490.37500 .
2773.0 0.0 -1051609.75000 .
2807.0 0.0 -1017754.37500 .
2774.0 0.0 -984901.87500 .
2670.0 0.0 -953021.06250 .
2641.0 0.0 -922088.75000 .
2723.0 0.0 -892078.93750 .
2565.0 0.0 -862962.06250 .
2586.0 0.0 -834718.93750 .
2634.0 0.0 -807322.62500 .
2592.0 0.0 -780750.75000 .
2411.0 0.0 -754981.62500 .
2521.0 0.0 -729990.06250 .
2466.0 0.0 -705758.06250 .
2540.0 0.0 -682261.31250 .
2475.0 0.0 -659481.31250 .
2363.0 0.0 -637399.18750 .
2374.0 0.0 -615991.93750 .
2432.0 0.0 -595244.00000 .
2312.0 0.0 -575133.75000 .
2416.0 0.0 -555645.75000 .
2417.0 0.0 -536762.62500 .
2329.0 0.0 -518464.62500 .
2282.0 0.0 -500737.46875 .
2324.0 0.0 -483563.31250 .
2336.0 0.0 -466927.59375 .
2240.0 0.0 -450815.43750 .
2236.0 0.0 -435209.56250 .
2297.0 0.0 -420097.43750 .
2216.0 0.0 -405462.81250 .
2215.0 0.0 -391293.87500 .
2266.0 0.0 -377577.37500 .
2170.0 0.0 -364297.81250 .
2109.0 0.0 -351445.00000 .
2100.0 0.0 -339004.28125 .
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241.0 . . .
